data_3MA # _chem_comp.id 3MA _chem_comp.name 6-AMINO-3-METHYLPURINE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H8 N5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 1999-10-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 150.161 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3MA _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3MAG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 3MA N9 N9 N 0 1 Y N N 16.587 14.258 22.170 1.328 -1.578 0.000 N9 3MA 1 3MA C4 C4 C 0 1 Y N N 17.123 13.100 21.622 0.748 -0.335 -0.005 C4 3MA 2 3MA N3 N3 N 1 1 Y N N 16.877 11.811 22.009 1.205 0.914 0.001 N3 3MA 3 3MA CN3 CN3 C 0 1 N N N 15.983 11.363 23.063 2.649 1.158 0.001 CN3 3MA 4 3MA C2 C2 C 0 1 Y N N 17.590 10.968 21.241 0.371 1.933 0.000 C2 3MA 5 3MA N1 N1 N 0 1 Y N N 18.422 11.217 20.224 -0.940 1.776 0.000 N1 3MA 6 3MA C6 C6 C 0 1 Y N N 18.627 12.484 19.858 -1.489 0.566 0.000 C6 3MA 7 3MA N6 N6 N 0 1 N N N 19.426 12.709 18.829 -2.864 0.412 0.000 N6 3MA 8 3MA C5 C5 C 0 1 Y N N 17.949 13.503 20.593 -0.640 -0.554 0.000 C5 3MA 9 3MA N7 N7 N 0 1 Y N N 17.929 14.900 20.488 -0.832 -1.895 0.001 N7 3MA 10 3MA C8 C8 C 0 1 Y N N 17.113 15.286 21.434 0.322 -2.498 0.001 C8 3MA 11 3MA HN9 HN9 H 0 1 N N N 15.938 14.337 22.953 2.279 -1.768 0.000 HN9 3MA 12 3MA H31 1H3 H 0 1 N N N 15.782 10.312 23.378 2.859 2.096 -0.513 H31 3MA 13 3MA H32 2H3 H 0 1 N N N 16.300 11.904 23.984 3.007 1.218 1.029 H32 3MA 14 3MA H33 3H3 H 0 1 N N N 14.987 11.808 22.830 3.156 0.341 -0.513 H33 3MA 15 3MA H2 H2 H 0 1 N N N 17.473 9.898 21.484 0.775 2.934 0.000 H2 3MA 16 3MA HN61 1HN6 H 0 0 N N N 19.625 13.669 18.584 -3.439 1.192 0.000 HN61 3MA 17 3MA HN62 2HN6 H 0 0 N N N 19.832 11.927 18.322 -3.252 -0.477 0.000 HN62 3MA 18 3MA H8 H8 H 0 1 N N N 16.893 16.355 21.592 0.461 -3.569 0.001 H8 3MA 19 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 3MA N9 C4 SING Y N 1 3MA N9 C8 SING Y N 2 3MA N9 HN9 SING N N 3 3MA C4 N3 SING Y N 4 3MA C4 C5 DOUB Y N 5 3MA N3 CN3 SING N N 6 3MA N3 C2 DOUB Y N 7 3MA CN3 H31 SING N N 8 3MA CN3 H32 SING N N 9 3MA CN3 H33 SING N N 10 3MA C2 N1 SING Y N 11 3MA C2 H2 SING N N 12 3MA N1 C6 DOUB Y N 13 3MA C6 N6 SING N N 14 3MA C6 C5 SING Y N 15 3MA N6 HN61 SING N N 16 3MA N6 HN62 SING N N 17 3MA C5 N7 SING Y N 18 3MA N7 C8 DOUB Y N 19 3MA C8 H8 SING N N 20 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 3MA SMILES ACDLabs 10.04 "n2c[n+](c1c(ncn1)c2N)C" 3MA SMILES_CANONICAL CACTVS 3.341 "C[n+]1cnc(N)c2nc[nH]c12" 3MA SMILES CACTVS 3.341 "C[n+]1cnc(N)c2nc[nH]c12" 3MA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[n+]1cnc(c2c1[nH]cn2)N" 3MA SMILES "OpenEye OEToolkits" 1.5.0 "C[n+]1cnc(c2c1[nH]cn2)N" 3MA InChI InChI 1.03 "InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,1H3,(H2,7,8,9)/p+1" 3MA InChIKey InChI 1.03 YLIQVEPMZVVUEK-UHFFFAOYSA-O # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 3MA "SYSTEMATIC NAME" ACDLabs 10.04 6-amino-3-methyl-9H-purin-3-ium 3MA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-methyl-9H-purin-3-ium-6-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3MA "Create component" 1999-10-08 RCSB 3MA "Modify descriptor" 2011-06-04 RCSB #